methyl (2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate

C19H22O9S — CID 44629956

IUPACmethyl (2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](Sc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H22O9S/c1-10(20)25-14-15(26-11(2)21)17(27-12(3)22)19(28-16(14)18(23)24-4)29-13-8-6-5-7-9-13/h5-9,14-17,19H,1-4H3/t14-,15-,16+,17-,19-/m0/s1
InChIKeyAXUXNCRKZCBMKR-LVEJAMMSSA-N
MW426.44 g/mol
LogP1.47
Rot. Bonds6

About methyl (2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate

methyl (2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate (PubChem CID 44629956) has the molecular formula C19H22O9S and a molecular weight of 426.44 g/mol. Its IUPAC name is methyl (2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate
PubChem CID44629956
Molecular FormulaC19H22O9S
Molecular Weight426.44 g/mol
Exact Mass426.10
IUPAC Namemethyl (2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](Sc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H22O9S/c1-10(20)25-14-15(26-11(2)21)17(27-12(3)22)19(28-16(14)18(23)24-4)29-13-8-6-5-7-9-13/h5-9,14-17,19H,1-4H3/t14-,15-,16+,17-,19-/m0/s1
InChIKeyAXUXNCRKZCBMKR-LVEJAMMSSA-N
XLogP1.47
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate (CID 44629956) is methyl (2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate is COC(=O)[C@@H]1O[C@@H](Sc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate?
The InChIKey is AXUXNCRKZCBMKR-LVEJAMMSSA-N. The full InChI is InChI=1S/C19H22O9S/c1-10(20)25-14-15(26-11(2)21)17(27-12(3)22)19(28-16(14)18(23)24-4)29-13-8-6-5-7-9-13/h5-9,14-17,19H,1-4H3/t14-,15-,16+,17-,19-/m0/s1.
What are the key properties of methyl (2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate?
methyl (2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate has a molecular weight of 426.44 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 44629956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).